Modeling nanoparticles in bulk and at surfaces - Lammps - Sandia ...

More documents

Recommendations

Info

Courtesy of P. R. Schunk Problem description
System details Amorphous silica particles – 5 nm diameter – Treated as rigid objects PEO chains – ca. 240 per 5 nm particle – Attached at OH sites Water solvent used with PEO • Polyethylene oxide PEO(6) coated 5nm silica nanoparticle in water (3 chains/nm 2 ) MD run details – T = 300 K – 10 Å cutoff on pair potentials – 4x10 5 – 7.2x10 6 atoms – Timestep 1fs – runs of 5-10ns Lane et al, PRE 79, 050501 (2009)
Page 1: Coated nanoparticles in solvents an
Page 5 and 6: Interactions between nanoparticles
Page 7 and 8: Constructing model Au-thiol nanopar
Page 9 and 10: Geometry as a control parameter l r
Page 11 and 12: Effect of mixed-chain termination C
Page 13 and 14: Surface initial conditions • NPs
Page 15 and 16: Future direction: Surface interacti
Page 17: Collaborators • Sandia: Gary Gres

Modeling nanoparticles in bulk and at surfaces - Lammps - Sandia ...

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?